#
# ChangeLog for src/Fragmentation/Interfragmenter.cpp
#
# Generated by Trac 1.4.4
# Mar 17, 2025, 3:00:20 PM

Wed, 18 May 2016 22:02:07 GMT Frederik Heber <heber@…> [d410e25]
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Fragmentation/Interfragmenter.cpp (modified)
	* src/Fragmentation/Interfragmenter.hpp (modified)

	Interfragmenter now access singleton AtomFragmentsMap.

	- i.e. we do ...


Wed, 18 May 2016 22:02:06 GMT Frederik Heber <heber@…> [2fd88d1]
	* src/Fragmentation/Homology/AtomFragmentsMap.cpp (modified)
	* src/Fragmentation/Homology/AtomFragmentsMap.hpp (modified)
	* src/Fragmentation/Interfragmenter.cpp (modified)

	AtomFragmentsMap now may return partial map on a vector of atoms with ...


Wed, 18 May 2016 22:02:06 GMT Frederik Heber <heber@…> [d713ce]
	* src/Fragmentation/Homology/AtomFragmentsMap.cpp (moved)
	* src/Fragmentation/Homology/AtomFragmentsMap.hpp (moved)
	* src/Fragmentation/Interfragmenter.cpp (modified)
	* src/Fragmentation/Interfragmenter.hpp (modified)
	* src/Fragmentation/Makefile.am (modified)

	AtomFragmentsMap is now a Singleton and part of Homology code.


Wed, 18 May 2016 22:02:06 GMT Frederik Heber <heber@…> [bd6e5c]
	* src/Fragmentation/AtomFragmentsMap.cpp (modified)
	* src/Fragmentation/AtomFragmentsMap.hpp (modified)
	* src/Fragmentation/Interfragmenter.cpp (modified)
	* src/Fragmentation/Interfragmenter.hpp (modified)

	Prepared AtomFragmentsMap to work in ids, not instances.

	- no more ...


Wed, 18 May 2016 22:02:06 GMT Frederik Heber <heber@…> [d45ed9]
	* src/Fragmentation/AtomFragmentsMap.cpp (added)
	* src/Fragmentation/AtomFragmentsMap.hpp (added)
	* src/Fragmentation/Interfragmenter.cpp (modified)
	* src/Fragmentation/Interfragmenter.hpp (modified)
	* src/Fragmentation/Makefile.am (modified)

	Abstracted atom -> fragment association out of Interfragmenter.


Tue, 13 Oct 2015 20:14:33 GMT Frederik Heber <heber@…> [17e4fd]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified)
	* src/Fragmentation/Automation/VMGFragmentController.cpp (modified)
	* src/Fragmentation/Automation/VMGFragmentController.hpp (modified)
	* src/Fragmentation/Interfragmenter.cpp (modified)
	* src/Jobs/InterfaceVMGJob.cpp (modified)
	* src/Jobs/InterfaceVMGJob.hpp (modified)
	* src/Jobs/VMGJob.cpp (modified)
	* src/Jobs/VMGJob.hpp (modified)
	* src/Jobs/WindowGrid_converter.cpp (modified)
	* src/Jobs/WindowGrid_converter.hpp (modified)
	* tests/Python/AllActions/options.dat (modified)

	Added new option DoSmearElectronicCharges to ...


Tue, 13 Oct 2015 20:14:32 GMT Frederik Heber <heber@…> [cee9e8]
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Fragmentation/Interfragmenter.cpp (modified)
	* src/Fragmentation/Interfragmenter.hpp (modified)

	Added Interfragmenter::findLargestCutoff() to find largest Rcut not ...


Tue, 13 Oct 2015 20:14:32 GMT Frederik Heber <heber@…> [b1c5f46]
	* src/Fragmentation/Interfragmenter.cpp (modified)
	* src/Fragmentation/Interfragmenter.hpp (modified)

	Interfragmenter now combines two fragments up to (in sum) till ...


Tue, 13 Oct 2015 20:14:32 GMT Frederik Heber <heber@…> [0d9053]
	* src/Fragmentation/Interfragmenter.cpp (modified)
	* src/Fragmentation/Interfragmenter.hpp (modified)

	Exracted several functions out of Interfragmenter::operator().

	- ...


Fri, 24 Jul 2015 16:44:34 GMT Frederik Heber <heber@…> [270bdf]
	* src/Actions/AtomAction/ChangeElementAction.cpp (modified)
	* src/Actions/AtomAction/SaturateAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Atom/CopyAtoms/CopyAtoms_withBonds.cpp (modified)
	* src/Atom/atom.cpp (modified)
	* src/Atom/atom.hpp (modified)
	* src/Descriptors/MoleculeOfAtomSelectionDescriptor.cpp (modified)
	* src/Fragmentation/Interfragmenter.cpp (modified)
	* src/World.cpp (modified)

	atom::getMolecule() now returns ptr to const molecule.

	- changed ...


Wed, 20 Aug 2014 12:59:14 GMT Frederik Heber <heber@…> [09806a]
	* src/Fragmentation/Interfragmenter.cpp (modified)

	FIX: Interfragmenter had iter collision.


Fri, 09 Aug 2013 14:20:38 GMT Frederik Heber <heber@…> [0331ee]
	* src/Fragmentation/Graph.hpp (modified)
	* src/Fragmentation/Interfragmenter.cpp (added)
	* src/Fragmentation/Interfragmenter.hpp (added)
	* src/Fragmentation/Makefile.am (modified)

	Added functor to add non-bonded union of fragments.

	- this is done ...